N-(4-bromophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide

C19H15BrFN3O2S — CID 136615795

IUPACN-(4-bromophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1)Nc1ccc(Br)cc1
InChIInChI=1S/C19H15BrFN3O2S/c20-13-3-7-15(8-4-13)22-17(25)9-16-10-18(26)24-19(23-16)27-11-12-1-5-14(21)6-2-12/h1-8,10H,9,11H2,(H,22,25)(H,23,24,26)
InChIKeyDCTCQHQNHFWCRG-UHFFFAOYSA-N
MW448.32 g/mol
LogP4.14
Rot. Bonds6

About N-(4-bromophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide

N-(4-bromophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (PubChem CID 136615795) has the molecular formula C19H15BrFN3O2S and a molecular weight of 448.32 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
PubChem CID136615795
Molecular FormulaC19H15BrFN3O2S
Molecular Weight448.32 g/mol
Exact Mass447.01
IUPAC NameN-(4-bromophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1)Nc1ccc(Br)cc1
InChIInChI=1S/C19H15BrFN3O2S/c20-13-3-7-15(8-4-13)22-17(25)9-16-10-18(26)24-19(23-16)27-11-12-1-5-14(21)6-2-12/h1-8,10H,9,11H2,(H,22,25)(H,23,24,26)
InChIKeyDCTCQHQNHFWCRG-UHFFFAOYSA-N
XLogP4.14
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 136615744
2-[2-[(4-bromophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
CID 136616805
N-(2,6-dimethylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615809
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 135885967
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(4-phenoxyphenyl)acetamide
CID 136615688
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methylpropyl)acetamide
CID 136615773
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[4-(dimethylamino)phenyl]acetamide
CID 136615685
N-(1,3-benzothiazol-2-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 135952665
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl]acetamide
CID 136615721
N-(4-chlorophenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616016
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 135952658
ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate
CID 136615686

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (CID 136615795) is N-(4-bromophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is O=C(Cc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The InChIKey is DCTCQHQNHFWCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN3O2S/c20-13-3-7-15(8-4-13)22-17(25)9-16-10-18(26)24-19(23-16)27-11-12-1-5-14(21)6-2-12/h1-8,10H,9,11H2,(H,22,25)(H,23,24,26).
What are the key properties of N-(4-bromophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
N-(4-bromophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide has a molecular weight of 448.32 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is sourced from PubChem (CID 136615795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).